NAV

phenyl ethenesulfonate

Identification

Generic Name
phenyl ethenesulfonate
DrugBank Accession Number
DB08433
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 184.212
Monoisotopic: 184.019414812
Chemical Formula
C8H8O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase YopHNot AvailableYersinia enterocolitica
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenoxy compounds
Direct Parent
Phenoxy compounds
Alternative Parents
Sulfonic acid esters / Organosulfonic acid esters / Sulfonyls / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organooxygen compound / Organosulfonic acid ester / Organosulfonic acid or derivatives / Organosulfur compound / Phenoxy compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
HN14RW9PVP
CAS number
Not Available
InChI Key
CILDJVVXNMDAGY-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2
IUPAC Name
phenyl ethene-1-sulfonate
SMILES
C=CS(=O)(=O)OC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
564920
PubChem Substance
99444904
ChemSpider
491061
ZINC
ZINC000002167094
PDBe Ligand
PSY
PDB Entries
3blt / 3bm8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.691 mg/mLALOGPS
logP1.6ALOGPS
logP1.81Chemaxon
logS-2.4ALOGPS
pKa (Strongest Basic)-9.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area43.37 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity44.95 m3·mol-1Chemaxon
Polarizability17.25 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9544
Caco-2 permeable-0.5897
P-glycoprotein substrateNon-substrate0.8461
P-glycoprotein inhibitor INon-inhibitor0.5318
P-glycoprotein inhibitor IINon-inhibitor0.9788
Renal organic cation transporterNon-inhibitor0.8889
CYP450 2C9 substrateNon-substrate0.8498
CYP450 2D6 substrateNon-substrate0.8126
CYP450 3A4 substrateNon-substrate0.6131
CYP450 1A2 substrateInhibitor0.5255
CYP450 2C9 inhibitorNon-inhibitor0.6361
CYP450 2D6 inhibitorNon-inhibitor0.9007
CYP450 2C19 inhibitorNon-inhibitor0.5382
CYP450 3A4 inhibitorNon-inhibitor0.9578
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8363
Ames testNon AMES toxic0.5491
CarcinogenicityCarcinogens 0.7347
BiodegradationReady biodegradable0.6856
Rat acute toxicity2.2515 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5596
hERG inhibition (predictor II)Non-inhibitor0.8807
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004l-9200000000-6369f14c1b7da6aa028f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9000000000-2c6dbcc0fc1455d3671c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-0900000000-866dc81a23d3d49011a9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02ta-9000000000-4a8a197e3a153300f345
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-06f471fbc260f3b368ce
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v00-9000000000-8a6339ed85f94d46844e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-78449b5468d248bf92b4
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-143.9320732
predicted
DarkChem Lite v0.1.0
[M-H]-131.24709
predicted
DeepCCS 1.0 (2019)
[M+H]+145.8957732
predicted
DarkChem Lite v0.1.0
[M+H]+133.85909
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.5910732
predicted
DarkChem Lite v0.1.0
[M+Na]+142.20992
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Tyrosine-protein phosphatase YopH
Kind
Protein
Organism
Yersinia enterocolitica
Pharmacological action
Unknown
General Function
Protein tyrosine phosphatase activity
Specific Function
Essential virulence determinant. This protein is a protein tyrosine phosphatase. The essential function of YopH in Yersinia pathogenesis is host-protein dephosphorylation. It contributes to the abi...
Gene Name
yopH
Uniprot ID
P15273
Uniprot Name
Tyrosine-protein phosphatase YopH
Molecular Weight
50939.075 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52